Elastic and thermodynamic properties of c-BN from first-principles calculations

Abstract

The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained.